- InChI
- InChI=1S/C7H14/c1-6(2)7(3,4)5/h1H2,2-5H3
- InChI Key
- AUYRUAVCWOAHQN-UHFFFAOYSA-N
- Formula
- C7H14
- SMILES
- C=C(C)C(C)(C)C
- Molecular Weight1
- 98.19
- CAS
- 594-56-9
- Other Names
-
- (CH3)3CC(CH3)=CH2
- 2,3,3-Trimethyl-1-butene
- 2,3,3-trimethylbut-1-ene
- Triptene
- ω : Acentric Factor.
- AP : Aniline Point (K).
- ΔcH°liquid : Standard liquid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- Δc,grossH : Heat of Combustion, Gross form (kJ/mol).
- Δc,netH : Heat of Combustion, Net Form (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- ΔvapH : Enthalpy of vaporization at a given temperature (kJ/mol).
- IE : Ionization energy (eV).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Pvap : Vapor pressure (kPa).
- n0 : Refractive Index.
- ρl : Liquid Density (kg/m3).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- Zc : Critical Compressibility.
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | [0.1919; 0.1920] |
|
|
| ω | 0.1920 | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value | |
| ω | 0.1919 | Passut and Danner (1973), critical constants and acentric factors Compiled value | |
| ω | 0.1920 | KDB | |
| AP | 308.350 | K | KDB |
| ΔcH°liquid | -4637.70 ± 1.20 | kJ/mol | NIST |
| ΔfG° | 90.19 | kJ/mol | Joback Calculated Property |
| Δc,grossH | 4637.67 | kJ/mol | KDB |
| Δc,netH | 4329.604 | kJ/mol | KDB |
| ΔfH°gas | -86.54 | kJ/mol | KDB |
| ΔfusH° | 3.88 | kJ/mol | Joback Calculated Property |
| ΔvapH° | [32.10; 34.30] | kJ/mol |
|
| ΔvapH° | 34.30 | kJ/mol | NIST |
| ΔvapH° | 32.10 | kJ/mol | NIST |
| IE | 9.02 ± 0.01 | eV | NIST |
| log10WS | -3.56 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.609 | Crippen Calculated Property | |
| McVol | 105.190 | ml/mol | McGowan Calculated Property |
| Pc | [2890.00; 2897.89] | kPa |
|
| Pc | 2897.89 | kPa | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
| Pc | 2897.87 | kPa | Passut and Danner (1973), critical constants and acentric factors Compiled value |
| Pc | 2890.00 | kPa | KDB |
| Inp | [621.00; 643.00] |
|
|
| Inp | 633.30 | NIST | |
| Inp | 626.00 | NIST | |
| Inp | 626.00 | NIST | |
| Inp | 638.00 | NIST | |
| Inp | 640.00 | NIST | |
| Inp | Outlier 643.00 | NIST | |
| Inp | 639.10 | NIST | |
| Inp | 641.40 | NIST | |
| Inp | 628.60 | NIST | |
| Inp | 630.90 | NIST | |
| Inp | 634.00 | NIST | |
| Inp | 634.00 | NIST | |
| Inp | 632.00 | NIST | |
| Inp | 628.00 | NIST | |
| Inp | 631.00 | NIST | |
| Inp | 629.00 | NIST | |
| Inp | 626.00 | NIST | |
| Inp | 629.00 | NIST | |
| Inp | 631.00 | NIST | |
| Inp | 633.00 | NIST | |
| Inp | Outlier 621.00 | NIST | |
| Inp | 631.65 | NIST | |
| Inp | 636.20 | NIST | |
| Inp | 627.00 | NIST | |
| Inp | 627.10 | NIST | |
| Inp | 628.00 | NIST | |
| Inp | 630.00 | NIST | |
| Inp | 632.00 | NIST | |
| Inp | 630.00 | NIST | |
| Inp | 631.00 | NIST | |
| Inp | 637.00 | NIST | |
| Inp | 636.00 | NIST | |
| Inp | 636.00 | NIST | |
| Inp | 633.00 | NIST | |
| Inp | 632.00 | NIST | |
| Inp | 634.00 | NIST | |
| Inp | 633.00 | NIST | |
| Inp | 631.65 | NIST | |
| Inp | 633.30 | NIST | |
| Inp | Outlier 643.00 | NIST | |
| Inp | 634.00 | NIST | |
| Inp | 629.00 | NIST | |
| Inp | Outlier 621.00 | NIST | |
| Tboil | [350.15; 353.15] | K |
|
| Tboil | 351.00 | K | KDB |
| Tboil | 352.20 | K | NIST |
| Tboil | 351.10 | K | NIST |
| Tboil | 350.85 ± 0.50 | K | NIST |
| Tboil | 351.05 ± 0.50 | K | NIST |
| Tboil | 350.95 ± 0.40 | K | NIST |
| Tboil | 351.05 ± 0.60 | K | NIST |
| Tboil | 350.15 ± 3.00 | K | NIST |
| Tboil | 351.15 ± 2.00 | K | NIST |
| Tboil | 351.02 ± 0.30 | K | NIST |
| Tboil | 351.05 ± 0.30 | K | NIST |
| Tboil | 350.40 ± 1.00 | K | NIST |
| Tboil | 351.02 ± 0.04 | K | NIST |
| Tboil | Outlier 353.15 ± 0.60 | K | NIST |
| Tboil | 351.05 ± 0.50 | K | NIST |
| Tboil | 351.40 ± 2.00 | K | NIST |
| Tboil | 350.15 ± 2.00 | K | NIST |
| Tboil | 351.15 ± 0.60 | K | NIST |
| Tboil | 351.10 ± 0.50 | K | NIST |
| Tboil | 352.15 ± 3.00 | K | NIST |
| Tboil | 352.15 ± 3.00 | K | NIST |
| Tc | [532.59; 533.00] | K |
|
| Tc | 533.00 | K | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
| Tc | 532.59 | K | Passut and Danner (1973), critical constants and acentric factors Compiled value |
| Tc | 533.00 | K | KDB |
| Tfus | [153.25; 163.30] | K |
|
| Tfus | 163.20 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 163.30 | K | KDB |
| Tfus | 163.15 ± 0.06 | K | NIST |
| Tfus | 161.30 ± 0.50 | K | NIST |
| Tfus | 161.25 ± 0.50 | K | NIST |
| Tfus | Outlier 153.25 ± 0.30 | K | NIST |
| Tfus | 161.75 ± 0.10 | K | NIST |
| Vc | [0.400; 0.400] | m3/kmol |
|
| Vc | 0.400 | m3/kmol | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
| Vc | 0.400 | m3/kmol | KDB |
| Zc | 0.2608520 | KDB |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | [32.10; 32.40] | kJ/mol | [319.50; 320.50] |
|
| ΔvapH | 32.10 | kJ/mol | 319.50 | NIST |
| ΔvapH | 32.40 | kJ/mol | 320.50 | NIST |
| n0 | 1.40007 | 298.15 | KDB | |
| ρl | 705.00 | kg/m3 | 293.00 | KDB |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [142.86; 353.15] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | -3.06300e+01 | |||
| Coefficient B | 7.74580e-01 | |||
| Coefficient C | -5.54000e-04 | |||
| Coefficient D | 1.63200e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 142.86 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 181.29 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 214.74 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 243.75 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 268.81 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 290.46 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 309.20 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 325.55 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 340.03 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 353.15 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.64] | kPa | [252.62; 375.85] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.40003e+01 | |||
| Coefficient B | -2.92266e+03 | |||
| Coefficient C | -3.94820e+01 | |||
| Temperature range, min. | 252.62 | |||
| Temperature range, max. | 375.85 | |||
| Pvap | 1.33 | kPa | 252.62 | Calculated Property |
| Pvap | 3.05 | kPa | 266.31 | Calculated Property |
| Pvap | 6.35 | kPa | 280.00 | Calculated Property |
| Pvap | 12.23 | kPa | 293.70 | Calculated Property |
| Pvap | 22.00 | kPa | 307.39 | Calculated Property |
| Pvap | 37.39 | kPa | 321.08 | Calculated Property |
| Pvap | 60.51 | kPa | 334.77 | Calculated Property |
| Pvap | 93.82 | kPa | 348.47 | Calculated Property |
| Pvap | 140.16 | kPa | 362.16 | Calculated Property |
| Pvap | 202.64 | kPa | 375.85 | Calculated Property |
| Pvap | [6.77e-05; 3140.15] | kPa | [163.30; 531.00] |
KDB Vapor Pressure Data
|
| Equation | ln(Y) = A + B/T + C·ln(T) + D·T² + E/T² Y is Pvap in kPa, T in K | |||
| Coefficient A | 7.69686e+01 | |||
| Coefficient B | -6.31675e+03 | |||
| Coefficient C | -9.43880e+00 | |||
| Coefficient D | 7.82230e-06 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 163.30 | |||
| Temperature range, max. | 531.00 | |||
| Pvap | 6.77e-05 | kPa | 163.30 | Calculated Property |
| Pvap | 0.02 | kPa | 204.16 | Calculated Property |
| Pvap | 0.76 | kPa | 245.01 | Calculated Property |
| Pvap | 8.41 | kPa | 285.87 | Calculated Property |
| Pvap | 45.96 | kPa | 326.72 | Calculated Property |
| Pvap | 161.80 | kPa | 367.58 | Calculated Property |
| Pvap | 427.75 | kPa | 408.43 | Calculated Property |
| Pvap | 933.70 | kPa | 449.29 | Calculated Property |
| Pvap | 1789.68 | kPa | 490.14 | Calculated Property |
| Pvap | 3140.15 | kPa | 531.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 1-Butene, 2,3,3-trimethyl-.
Sources
- KDB Vapor Pressure Data
- Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
- Passut and Danner (1973), critical constants and acentric factors ChEDL chemicals 1.5.2, from Passut, C. A.; Danner, R. P. Acentric Factor. A Valuable Correlating Parameter for the Properties of Hydrocarbons. Ind. Eng. Chem. Process Des. Dev. 1973, 12, 365-368.
- PSRK revision IV (2005), critical constants and acentric factors of 1000 components ChEDL chemicals 1.5.2, from Horstmann, S.; Jabłoniec, A.; Krafczyk, J.; Fischer, K.; Gmehling, J. PSRK Group Contribution Equation of State: Comprehensive Revision and Extension IV, Including Critical Constants and α-Function Parameters for 1000 Components. Fluid Phase Equilib. 2005, 227, 157-164.
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- KDB
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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